College Park, Maryland      June 6 - 10 , 2004

T2-A4 (2:30 PM): Hydration Dynamics near a Model Protein Surface

D. Russo (Department of Bioengineering, University of California, Berkeley), G. Hura (Graduate Group in Biophysics, University of California, Berkeley), T. Head-Gordon (Department of Bioengineering, University of California, Berkeley; Graduate Group in Biophysics, University of California, Berkeley)

The evolution of water dynamics from dilute to very high concentration solutions of a prototypical hydrophobic amino acid with its polar backbone, N-acetyl-leucine-methylamide (NALMA), is studied by quasi-elastic neutron scattering (QENS) and molecular dynamics (MD) simulation for both the completely deuterated and completely hydrogenated leucine monomer. The NALMA-water system and the QENS data together provide a unique study for characterizing the dynamics of different hydration layers near a prototypical hydrophobic sidechain and the backbone to which it is attached. We observe several unexpected features in the dynamics of these biological solutions under ambient conditions. The translational and rotational water dynamics at the highest solute concentrations, are found to be highly suppressed as characterized by long residential time and slow diffusion coefficients. The analysis of the more dilute concentration solutions models the first hydration shell with the 2.0M spectra. We find that for outer layer hydration dynamics that the translational diffusion dynamics is still suppressed, although the rotational relaxation time and residential time are converged to bulk-water values. Molecular dynamics analysis of the first hydration shell water dynamics shows spatially heterogeneous water dynamics, with fast water motions near the hydrophobic side chain, and much slower water motions near the hydrophilic backbone. We discuss the hydration dynamics results of this model protein system in the context of protein function and protein-protein recognition

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